3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 317188
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N5O/c1-2-18-21-8-12-23(18)11-6-19(25)24-10-4-9-22(13-14-24)16-17-5-3-7-20-15-17/h3,5,7-8,12,15H,2,4,6,9-11,13-14,16H2,1H3
• InChIKey: WTVHQYFVERCSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.268104
• LogD (pH = 7.4): 0.14638309
• Log P: 0.671338
• 摩尔折射率: 98.7479 cm^3
• 极化性: 38.018814 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6